The project aims to aquire on new knowledge in the frontier of organic, bioorganic and medicinal chemistry. Based on dealing with the structures of possible bioactive agents and the construction of massive arrays of non-condensed and condensed thiazole-containing heterocyclic derivatives for their further bioactivity in silico and pharmacological screening will be conducted. The project aims to justify the appropriate substituents impact for the in vitro activity realization and to disclose possible mechanisms of action. The project suggests the application of three complementary approaches which there are: organic synthesis, virtual screening and experimental pharmacological research. Possible mechanisms of activity will be focuessed on inhibitory activity evaluation against enzymes involved into AA metabolism pathways (COX-1,-2, mPGES-1, 5-LOX). Anticancer action targets such as PARP-1 and tyrosine kinases (BCR-ABL, EGFR, BRAF).
Olena intends to achieve the following milestones:
- Docking of already synthesized compounds to proposed targets.
- Explore the databases focused on similarity search through the chemical structures of interest.
- Create the initial virtual library for further modeling.